1-[5-bromo-4-(hydroxymethyl)-2-pyridinyl]-3-ethylurea

C9H12BrN3O2 — CID 67057414

IUPAC1-[5-bromo-4-(hydroxymethyl)-2-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1cc(CO)c(Br)cn1
InChIInChI=1S/C9H12BrN3O2/c1-2-11-9(15)13-8-3-6(5-14)7(10)4-12-8/h3-4,14H,2,5H2,1H3,(H2,11,12,13,15)
InChIKeyFXJHDMYOXGUNLL-UHFFFAOYSA-N
MW274.12 g/mol
LogP1.48
Rot. Bonds3

About 1-[5-bromo-4-(hydroxymethyl)-2-pyridinyl]-3-ethylurea

1-[5-bromo-4-(hydroxymethyl)-2-pyridinyl]-3-ethylurea (PubChem CID 67057414) has the molecular formula C9H12BrN3O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is 1-[5-bromo-4-(hydroxymethyl)-2-pyridinyl]-3-ethylurea.

Molecular Properties

Compound Name1-[5-bromo-4-(hydroxymethyl)-2-pyridinyl]-3-ethylurea
PubChem CID67057414
Molecular FormulaC9H12BrN3O2
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC Name1-[5-bromo-4-(hydroxymethyl)-2-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1cc(CO)c(Br)cn1
InChIInChI=1S/C9H12BrN3O2/c1-2-11-9(15)13-8-3-6(5-14)7(10)4-12-8/h3-4,14H,2,5H2,1H3,(H2,11,12,13,15)
InChIKeyFXJHDMYOXGUNLL-UHFFFAOYSA-N
XLogP1.48
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-(hydroxymethyl)-2-pyridinyl]-3-ethylurea?
The IUPAC name of 1-[5-bromo-4-(hydroxymethyl)-2-pyridinyl]-3-ethylurea (CID 67057414) is 1-[5-bromo-4-(hydroxymethyl)-2-pyridinyl]-3-ethylurea.
What is the SMILES notation for 1-[5-bromo-4-(hydroxymethyl)-2-pyridinyl]-3-ethylurea?
The canonical SMILES for 1-[5-bromo-4-(hydroxymethyl)-2-pyridinyl]-3-ethylurea is CCNC(=O)Nc1cc(CO)c(Br)cn1.
What is the InChIKey of 1-[5-bromo-4-(hydroxymethyl)-2-pyridinyl]-3-ethylurea?
The InChIKey is FXJHDMYOXGUNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2/c1-2-11-9(15)13-8-3-6(5-14)7(10)4-12-8/h3-4,14H,2,5H2,1H3,(H2,11,12,13,15).
What are the key properties of 1-[5-bromo-4-(hydroxymethyl)-2-pyridinyl]-3-ethylurea?
1-[5-bromo-4-(hydroxymethyl)-2-pyridinyl]-3-ethylurea has a molecular weight of 274.12 g/mol, XLogP of 1.48, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-4-(hydroxymethyl)-2-pyridinyl]-3-ethylurea is sourced from PubChem (CID 67057414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).